2-(5-fluoro-1H-indol-3-yl)acetohydrazide

• ChemBase ID: 100802
• Molecular Formular: C10H10FN3O
• Molecular Mass: 207.2043032
• Monoisotopic Mass: 207.08079018
• SMILES: [nH]1c2ccc(cc2c(c1)CC(=O)NN)F
• Canonical SMILES: NNC(=O)Cc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C10H10FN3O/c11-7-1-2-9-8(4-7)6(5-13-9)3-10(15)14-12/h1-2,4-5,13H,3,12H2,(H,14,15)
• InChIKey: GIGQJHIWMBOAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1H-indol-3-yl)acetohydrazide
• IUPAC Traditional name: 2-(5-fluoro-1H-indol-3-yl)acetohydrazide
• Synonyms: 5-Fluoroindole-3-acetic hydrazide

Database IDs

• MDL Number: MFCD01074504
• PubChem SID: 162086989
• PubChem CID: 2774509

CALCULATED PROPERTIES

• Acid pKa: 12.126508
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.7472668
• LogD (pH = 7.4): 0.7490099
• Log P: 0.7490397
• Molar Refractivity: 54.9748 cm^3
• Polarizability: 21.499557 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant